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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C5H4O2 (4-Cyclopentene-1,3-dione)
1A1 C2V
1910171554
InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2 INChIKey=MCFZBCCYOPSZLG-UHFFFAOYSA-N
MP2/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.0877 |
|
1.0877 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2029 |
0.1499 |
|
0.1499 |
0.0000 |
1.2029 |
| C3 |
0.0000 |
-1.2029 |
0.1499 |
|
0.1499 |
0.0000 |
-1.2029 |
| C4 |
0.0000 |
0.6751 |
-1.2492 |
|
-1.2492 |
0.0000 |
0.6751 |
| C5 |
0.0000 |
-0.6751 |
-1.2492 |
|
-1.2492 |
0.0000 |
-0.6751 |
| O6 |
0.0000 |
2.3761 |
0.4643 |
|
0.4643 |
0.0000 |
2.3761 |
| O7 |
0.0000 |
-2.3761 |
0.4643 |
|
0.4643 |
0.0000 |
-2.3761 |
| H8 |
0.8861 |
0.0000 |
1.7290 |
|
1.7290 |
0.8861 |
0.0000 |
| H9 |
-0.8861 |
0.0000 |
1.7290 |
|
1.7290 |
-0.8861 |
0.0000 |
| H10 |
0.0000 |
1.3346 |
-2.1107 |
|
-2.1107 |
0.0000 |
1.3346 |
| H11 |
0.0000 |
-1.3346 |
-2.1107 |
|
-2.1107 |
0.0000 |
-1.3346 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
O6 |
O7 |
H8 |
H9 |
H10 |
H11 |
| C1 |
|
1.5252 |
1.5252 |
2.4324 |
2.4324 |
2.4566 |
2.4566 |
1.0938 |
1.0938 |
3.4656 |
3.4656 |
| C2 |
1.5252 |
| 2.4058 |
1.4953 |
2.3419 |
1.2146 |
3.5928 |
2.1738 |
2.1738 |
2.2644 |
3.3984 |
| C3 |
1.5252 |
2.4058 |
| 2.3419 |
1.4953 |
3.5928 |
1.2146 |
2.1738 |
2.1738 |
3.3984 |
2.2644 |
| C4 |
2.4324 |
1.4953 |
2.3419 |
|
1.3503 |
2.4144 |
3.4995 |
3.1797 |
3.1797 |
1.0849 |
2.1866 |
| C5 |
2.4324 |
2.3419 |
1.4953 |
1.3503 |
| 3.4995 |
2.4144 |
3.1797 |
3.1797 |
2.1866 |
1.0849 |
| O6 |
2.4566 |
1.2146 |
3.5928 |
2.4144 |
3.4995 |
| 4.7523 |
2.8338 |
2.8338 |
2.7776 |
4.5166 |
| O7 |
2.4566 |
3.5928 |
1.2146 |
3.4995 |
2.4144 |
4.7523 |
| 2.8338 |
2.8338 |
4.5166 |
2.7776 |
| H8 |
1.0938 |
2.1738 |
2.1738 |
3.1797 |
3.1797 |
2.8338 |
2.8338 |
| 1.7721 |
4.1604 |
4.1604 |
| H9 |
1.0938 |
2.1738 |
2.1738 |
3.1797 |
3.1797 |
2.8338 |
2.8338 |
1.7721 |
| 4.1604 |
4.1604 |
| H10 |
3.4656 |
2.2644 |
3.3984 |
1.0849 |
2.1866 |
2.7776 |
4.5166 |
4.1604 |
4.1604 |
| 2.6691 |
| H11 |
3.4656 |
3.3984 |
2.2644 |
2.1866 |
1.0849 |
4.5166 |
2.7776 |
4.1604 |
4.1604 |
2.6691 |
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Maximum atom distance is 4.7523Å
between atoms O6 and O7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
107.273 |
|
C1 |
C2 |
O6 |
127.062 |
|
C1 |
C3 |
C5 |
107.273 |
|
C1 |
C3 |
O7 |
127.062 |
|
C2 |
C1 |
C3 |
104.122 |
|
C2 |
C4 |
C5 |
110.666 |
|
C3 |
C5 |
C4 |
110.666 |
|
C4 |
C2 |
O6 |
125.665 |
|
C5 |
C3 |
O7 |
125.665 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
H8 |
111.130 |
|
C2 |
C1 |
H9 |
111.130 |
|
C2 |
C4 |
H10 |
121.903 |
|
C3 |
C1 |
H8 |
111.130 |
|
C3 |
C1 |
H9 |
111.130 |
|
C3 |
C5 |
H11 |
121.903 |
|
C4 |
C5 |
H11 |
127.430 |
|
C5 |
C4 |
H10 |
127.430 |
|
H8 |
C1 |
H9 |
108.207 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.